Secondary metabolite: Applanoxidic acid E Summary Molecular formula: C30H40O7
SMILES: O=C(CC(C(=O)O)C)/C=C(/[C@H]1C[C@H]([C@@]2([C@]1(C)C(=O)C=C1[C@]32O[C@@H]3C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)C InChI: InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)25(35)36)18-12-23(34)29(7)28(18,6)22(33)13-20-27(5)9-8-21(32)26(3,4)19(27)14-24-30(20,29)37-24/h10,13,16,18-19,23-24,34H,8-9,11-12,14H2,1-7H3,(H,35,36)/b15-10+/t16?,18-,19+,23-,24-,27+,28+,29-,30+/m1/s1 InChIKey: FGUBEKCWBCCEIB-BIOTWYLMSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: applanoxidic acid e
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 512.64 Log P RDKit 4.07 Topological polar surface area (Å2 ) RDKit 121.27 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 37 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.3 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 22 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.73 Shape complexity RDKit 0.73 Number of rotatable bonds SwissADME 5 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 5 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 5 Number of saturated carbocycles RDKit 3 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 4 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
TOP 
